# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 10:34:06 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: (~{E})-3-(4-methylphenyl)prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)/C=C/C(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 8MB  8MB  '(~{E})-3-(4-methylphenyl)prop-2-enoic acid'  ligand  22  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8MB
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 8MB  C4   C  CR6   0   0.127  -0.4407  -0.2250   0.0198
 8MB  C5   C  CR16  0  -0.297  -0.9711   1.0694   0.0278
 8MB  C6   C  CR16  0  -0.272  -2.3381   1.2725   0.0254
 8MB  C7   C  C1    0  -0.212   0.9894  -0.5005   0.0186
 8MB  C8   C  C1    0  -0.422   1.9791   0.4009  -0.0038
 8MB  C9   C  C     0   0.534   3.3832  -0.0313  -0.0060
 8MB  O1   O  OH1   0  -0.605   4.2132   1.0086  -0.0356
 8MB  O    O  O     0  -0.453   3.7664  -1.1795   0.0150
 8MB  C3   C  CR16  0  -0.286  -1.3328  -1.2996   0.0143
 8MB  C2   C  CR16  0  -0.284  -2.7024  -1.0910   0.0106
 8MB  C1   C  CR6   0   0.089  -3.2302   0.1976   0.0123
 8MB  C    C  CH3   0  -0.720  -4.7111   0.4256  -0.0271
 8MB  H1   H  HCR6  0   0.257  -0.3138   1.9299   0.0401
 8MB  H2   H  HCR6  0   0.254  -2.7226   2.2854   0.0365
 8MB  H3   H  H     0   0.268   1.2592  -1.5524   0.0336
 8MB  H4   H  H     0   0.279   1.7877   1.4666  -0.0226
 8MB  H5   H  HOH1  0   0.480   5.1310   0.6990  -0.0381
 8MB  H6   H  HCR6  0   0.259  -0.9481  -2.3127   0.0137
 8MB  H7   H  HCR6  0   0.254  -3.3709  -1.9434   0.0073
 8MB  H8   H  HCH3  0   0.254  -5.0651   0.4750  -1.0591
 8MB  H9   H  HCH3  0   0.247  -5.2545  -0.3821   0.4620
 8MB  H10  H  HCH3  0   0.247  -4.9863   1.3634   0.4538

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 8MB  C   C1   single    1.499  0.020  1.499
 8MB  C6  C1   aromatic  1.397  0.020  1.397
 8MB  C6  C5   aromatic  1.382  0.020  1.382
 8MB  C1  C2   aromatic  1.392  0.020  1.392
 8MB  C5  C4   aromatic  1.399  0.020  1.399
 8MB  C2  C3   aromatic  1.385  0.020  1.385
 8MB  C4  C3   aromatic  1.397  0.020  1.397
 8MB  C4  C7   single    1.456  0.020  1.456
 8MB  C8  C7   double    1.339  0.020  1.339
 8MB  C8  C9   single    1.469  0.020  1.469
 8MB  O   C9   double    1.211  0.020  1.211
 8MB  C9  O1   single    1.331  0.020  1.331
 8MB  C5  H1   single    0.930  0.020  1.080
 8MB  C6  H2   single    0.930  0.020  1.080
 8MB  C7  H3   single    0.930  0.020  1.080
 8MB  C8  H4   single    0.930  0.020  1.080
 8MB  O1  H5   single    0.850  0.020  0.980
 8MB  C3  H6   single    0.930  0.020  1.080
 8MB  C2  H7   single    0.930  0.020  1.080
 8MB  C   H8   single    0.970  0.020  1.090
 8MB  C   H9   single    0.970  0.020  1.090
 8MB  C   H10  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 8MB  C3   C4  C7  118.79  3.000
 8MB  C7   C4  C5  123.19  3.000
 8MB  C3   C4  C5  118.02  3.000
 8MB  H1   C5  C6  118.92  3.000
 8MB  H1   C5  C4  120.34  3.000
 8MB  C6   C5  C4  120.73  3.000
 8MB  H2   C6  C1  119.52  3.000
 8MB  H2   C6  C5  119.23  3.000
 8MB  C1   C6  C5  121.24  3.000
 8MB  H3   C7  C8  117.95  3.000
 8MB  H3   C7  C4  115.28  3.000
 8MB  C8   C7  C4  126.77  3.000
 8MB  H4   C8  C9  117.29  3.000
 8MB  H4   C8  C7  122.15  3.000
 8MB  C9   C8  C7  120.56  3.000
 8MB  O    C9  O1  122.96  3.000
 8MB  O1   C9  C8  111.48  3.000
 8MB  O    C9  C8  125.56  3.000
 8MB  H5   O1  C9  109.95  3.000
 8MB  H6   C3  C2  119.45  3.000
 8MB  H6   C3  C4  119.51  3.000
 8MB  C2   C3  C4  121.04  3.000
 8MB  H7   C2  C1  119.62  3.000
 8MB  H7   C2  C3  119.45  3.000
 8MB  C1   C2  C3  120.93  3.000
 8MB  C    C1  C2  121.01  3.000
 8MB  C2   C1  C6  118.03  3.000
 8MB  C    C1  C6  120.94  3.000
 8MB  H10  C   H9  108.31  3.000
 8MB  H10  C   H8  107.24  3.000
 8MB  H9   C   H8  107.22  3.000
 8MB  H10  C   C1  111.65  3.000
 8MB  H9   C   C1  111.61  3.000
 8MB  H8   C   C1  110.61  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 8MB  CONST_01  C1  C6  C5  C4     0.00   0.0  0
 8MB  CONST_02  C1  C2  C3  C4     0.00   0.0  0
 8MB  CONST_03  C2  C1  C6  C5     0.00   0.0  0
 8MB  CONST_04  C2  C3  C4  C5     0.00   0.0  0
 8MB  CONST_05  C3  C2  C1  C6     0.00   0.0  0
 8MB  CONST_06  C3  C4  C5  C6     0.00   0.0  0
 8MB  CONST_07  C   C1  C6  C5   180.00   0.0  0
 8MB  CONST_08  C7  C4  C5  C6   180.00   0.0  0
 8MB  CONST_09  C2  C3  C4  C7   180.00   0.0  0
 8MB  CONST_10  C   C1  C2  C3   180.00   0.0  0
 8MB  CONST_11  H2  C6  C5  C4   180.00   0.0  0
 8MB  CONST_12  H7  C2  C3  C4   180.00   0.0  0
 8MB  CONST_13  H6  C3  C4  C5   180.00   0.0  0
 8MB  CONST_14  H1  C5  C4  C3   180.00   0.0  0
 8MB  CONST_15  H5  O1  C9  C8   180.00   0.0  0
 8MB  Var_01    C8  C7  C4  C5    -1.52  30.0  2
 8MB  Var_02    H8  C   C1  C6    90.00  30.0  2
 8MB  Var_03    C9  C8  C7  C4  -179.81   0.0  2
 8MB  Var_04    O   C9  C8  C7    -0.22  30.0  2

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 8MB  plan-1  C4  0.020
 8MB  plan-1  C5  0.020
 8MB  plan-1  C6  0.020
 8MB  plan-1  C7  0.020
 8MB  plan-1  C3  0.020
 8MB  plan-1  C2  0.020
 8MB  plan-1  C1  0.020
 8MB  plan-1  C   0.020
 8MB  plan-1  H1  0.020
 8MB  plan-1  H2  0.020
 8MB  plan-1  H6  0.020
 8MB  plan-1  H7  0.020
 8MB  plan-2  C8  0.020
 8MB  plan-2  C9  0.020
 8MB  plan-2  O1  0.020
 8MB  plan-2  O   0.020
 8MB  plan-2  H5  0.020
 8MB  plan-3  C4  0.020
 8MB  plan-3  C7  0.020
 8MB  plan-3  C8  0.020
 8MB  plan-3  C9  0.020
 8MB  plan-3  H3  0.020
 8MB  plan-3  H4  0.020

